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The grain refinement mechanism of Al–Ti–C grain refiners used in the casting procedure of aluminum has been studied by first‐principles calculation. Considering the controversy over Al3Ti, TiC, or Al3Ti–TiC as nucleation sites, the adsorption behavior of possible nucleation surfaces for Al atoms, including adsorption energies and adsorption sites, as well as the interfacial properties of Al/Al3Ti/TiC...
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